(1-benzothiophen-2-ylmethyl)(methyl)[2-(1-methylpiperidin-4-yl)ethyl]amine

• ChemBase编号: 641923
• 分子式: C18H26N2S
• 平均质量: 302.47744
• 单一同位素质量: 302.18166984
• SMILES: c1(sc2c(c1)cccc2)CN(CCC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)CCN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C18H26N2S/c1-19-10-7-15(8-11-19)9-12-20(2)14-17-13-16-5-3-4-6-18(16)21-17/h3-6,13,15H,7-12,14H2,1-2H3
• InChIKey: RRYZAHJKPFPLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl)[2-(1-methylpiperidin-4-yl)ethyl]amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl)[2-(1-methylpiperidin-4-yl)ethyl]amine
• 别名: (1-benzothien-2-ylmethyl)methyl[2-(1-methyl-4-piperidinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.8192832
• LogD (pH = 7.4): -0.13130406
• Log P: 3.7771287
• 摩尔折射率: 92.672 cm^3
• 极化性: 37.30975 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.0
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5